Gaussian 09 GINC-KIMIK2025 CBGUSER 000275800 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6s7;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s1;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18131.inp" -scrdir="/scratch/" chk=000275800.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 8 18 8 19 4 5 8 6 10 7 11 9 12 9 13 20 21 14 22 15 23 16 24 17 25 16 26 17 27 28 29 30 31 32 33 34 35 1.4254 1.4463 1.4517 1.4371 1.4123 1.4089 1.5143 1.4324 1.4462 1.435 1.4479 1.4028 1.4451 1.3996 1.4462 1.1119 1.0902 1.3626 1.0925 1.361 1.0982 1.3623 1.0895 1.3615 1.0885 1.4366 1.0892 1.4384 1.0887 1.0884 1.0886 1.0965 1.0926 1.0951 1.0957 1.097 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 8 4 4 5 3 3 6 3 3 7 4 4 9 5 5 9 1 1 1 2 2 3 6 6 7 4 4 14 5 5 15 6 6 16 7 7 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 30 30 31 2 2 2 33 33 34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 5 8 8 6 10 10 7 11 11 9 12 12 9 13 13 2 3 20 3 20 20 7 21 21 14 22 22 15 23 23 16 24 24 17 25 25 16 26 26 17 27 27 14 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 114.4088 114.9331 120.5582 118.9741 120.4673 119.3892 122.8944 117.7163 119.5396 122.4872 117.973 119.8845 119.3152 120.8003 119.7677 119.1651 121.0672 102.9565 106.1195 111.291 113.3745 107.7179 114.7734 120.8585 119.531 119.6102 121.4124 118.0361 120.5502 121.1646 117.291 121.5439 120.8931 117.8915 121.2153 120.7616 117.9011 121.3372 120.5741 121.2152 118.2106 120.6234 121.158 118.2184 120.0885 121.5114 118.3999 120.3123 121.4323 118.2553 102.2241 110.1821 110.1692 111.171 111.0843 111.6323 110.3224 102.7321 110.6107 110.62 111.3076 110.9448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 18 18 18 8 8 8 19 19 19 8 8 8 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 9 9 5 5 13 13 5 5 9 9 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 10 10 26 26 11 11 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 18 18 18 8 8 8 19 19 19 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 2 3 20 30 31 32 1 3 20 33 34 35 6 10 6 10 7 11 7 11 1 2 20 1 2 20 9 12 9 12 14 22 14 22 9 13 9 13 15 23 15 23 7 21 7 21 16 24 16 24 6 21 6 21 17 25 17 25 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 13 29 13 29 64.5524 -176.0901 -50.5865 -175.8141 65.9346 -57.6687 173.9257 59.7331 -68.3869 -63.3696 178.6809 60.2227 -0.5828 179.5201 179.6228 -0.2743 0.4903 -179.6367 -179.7184 0.1547 120.5966 -127.1215 -2.7464 -59.1981 53.0839 177.459 0.3362 -179.7226 -179.7615 0.1797 179.7776 -0.6375 -0.1211 179.4638 -0.1489 179.88 179.9724 0.0013 -179.904 0.3504 -0.0291 -179.7747 0.0005 179.8457 -179.9398 -0.0946 -0.0876 -179.993 179.853 -0.0524 -0.0946 -179.9396 179.876 0.0309 0.0185 179.8924 -179.9522 -0.0783 -0.0341 179.8251 -179.6086 0.2506 0.0371 -179.8249 179.7719 -0.0901 -0.07 -179.9362 179.8323 -0.0339 -0.0114 179.8999 -179.881 0.0303 0.1328 -179.9969 -179.7306 0.1397 -0.0167 -179.9308 179.8494 -0.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 191 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9862 LenP2D= 32505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.87D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00726 0.00857 0.01180 0.01325 0.01466 0.01626 0.01636 0.01662 0.01710 0.01741 0.01809 0.01885 0.01889 0.01917 0.01940 0.02033 0.02045 0.02068 0.02084 0.02088 0.02183 0.02184 0.02311 0.02330 0.02571 0.06669 0.08837 0.09861 0.09991 0.10222 0.10555 0.10621 0.13548 0.15966 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16031 0.16039 0.16086 0.16167 0.16516 0.19884 0.21203 0.22001 0.22052 0.22533 0.22605 0.23337 0.24462 0.24614 0.24795 0.25006 0.25145 0.26298 0.31049 0.32292 0.32957 0.34029 0.34032 0.34106 0.34165 0.34272 0.34400 0.34554 0.34620 0.34774 0.34871 0.34912 0.34966 0.34979 0.34989 0.35030 0.35989 0.36670 0.37010 0.37334 0.37810 0.38607 0.38996 0.39304 0.40001 0.40317 0.41263 0.42237 0.44508 0.45046 0.46905 0.50159 0.50434 0.50652 0.51801 0.57409 RFO step: Lambda=-1.62430900D-07. 1 2 3 0.00133873 0.00000108 0.00000000 0.00000087 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.71894 2.78398 2.81063 2.76768 2.70848 2.70812 2.87866 2.76616 2.73599 2.75921 2.73082 2.66852 2.72428 2.67010 2.72407 2.10300 2.07421 2.62968 2.06610 2.62928 2.06035 2.62380 2.07241 2.62489 2.07234 2.71437 2.07080 2.71604 2.07074 2.06969 2.07049 2.07946 2.09834 2.08611 2.09382 2.08081 2.10055 1.97359 1.96722 2.10248 2.09516 2.08538 2.08048 2.16571 2.03699 2.08586 2.14520 2.05213 2.08810 2.09254 2.10254 2.08542 2.08939 2.10837 1.86246 1.90755 1.91667 1.97175 1.85196 1.95066 2.12394 2.07866 2.08058 2.12627 2.09807 2.05875 2.11333 2.06971 2.10013 2.11588 2.06320 2.10410 2.10913 2.06713 2.10693 2.10971 2.08967 2.08380 2.11240 2.08905 2.08173 2.08495 2.10699 2.09124 2.09000 2.10329 2.08989 1.84217 1.93176 1.93451 1.91316 1.92910 1.91226 1.94773 1.84972 1.94515 1.91012 1.90053 1.90975 1.14849 -2.99719 -0.85149 3.09473 1.02613 -1.09936 -2.95833 1.22817 -0.91500 -1.13971 3.06546 0.98931 -0.01446 3.12249 3.10795 -0.03828 0.01011 -3.13033 -3.11241 0.03034 2.07011 -2.14241 -0.05521 -1.09047 0.98019 3.06739 0.00842 -3.13603 -3.12887 0.00986 3.13825 -0.01848 -0.00787 3.11858 0.00043 -3.14100 3.14093 -0.00051 -3.14126 0.00594 0.00147 -3.13452 0.00210 3.14079 -3.13661 0.00208 -0.00439 3.14034 3.13432 -0.00413 -0.00654 3.13796 3.13490 -0.00379 -0.00078 3.13902 3.14097 -0.00241 0.00020 3.13700 -3.12658 0.01022 -0.00118 -3.13893 3.13471 -0.00304 -0.00355 -3.13985 3.13483 -0.00147 0.00112 3.14087 -3.13864 0.00112 0.00574 -3.14110 -3.13107 0.00528 -0.00015 -3.13992 3.13762 -0.00215 -0.00002 -0.00002 -0.00005 -0.00004 -0.00007 0.00002 0.00000 -0.00002 -0.00007 0.00001 -0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00004 0.00000 -0.00005 0.00004 0.00002 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00005 0.00009 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00005 -0.00011 -0.00013 0.00002 -0.00002 0.00006 -0.00006 0.00003 -0.00002 0.00003 0.00001 0.00002 0.00000 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0.00084 0.00101 0.00081 0.00049 0.00037 0.00031 0.00018 -0.00034 -0.00055 -0.00014 -0.00036 -0.00010 -0.00001 -0.00055 -0.00046 -0.00007 -0.00006 0.00040 0.00041 0.00017 -0.00007 0.00030 0.00006 -0.00008 -0.00001 -0.00021 -0.00014 -0.00037 -0.00013 -0.00046 -0.00022 0.00021 0.00010 0.00030 0.00019 0.00001 -0.00006 0.00021 0.00014 -0.00008 -0.00003 -0.00010 -0.00005 -0.00007 -0.00001 -0.00013 -0.00008 0.00012 -0.00010 0.00024 0.00002 0.00010 0.00005 0.00017 0.00012 -0.00019 0.00003 -0.00023 -0.00002 2.71873 2.78390 2.81062 2.76757 2.70840 2.70814 2.87869 2.76607 2.73591 2.75920 2.73083 2.66857 2.72425 2.67011 2.72405 2.10311 2.07420 2.62966 2.06612 2.62924 2.06035 2.62380 2.07241 2.62487 2.07235 2.71437 2.07081 2.71602 2.07075 2.06969 2.07048 2.07946 2.09844 2.08609 2.09385 2.08081 2.10062 1.97360 1.96716 2.10245 2.09510 2.08549 2.08054 2.16557 2.03707 2.08587 2.14520 2.05212 2.08809 2.09253 2.10256 2.08541 2.08942 2.10835 1.86255 1.90744 1.91688 1.97195 1.85184 1.95041 2.12392 2.07867 2.08059 2.12619 2.09803 2.05887 2.11329 2.06971 2.10018 2.11584 2.06316 2.10418 2.10911 2.06706 2.10701 2.10974 2.08972 2.08371 2.11245 2.08909 2.08164 2.08495 2.10707 2.09116 2.08998 2.10340 2.08981 1.84215 1.93181 1.93457 1.91320 1.92925 1.91198 1.94776 1.84983 1.94515 1.91022 1.90033 1.90972 1.14759 -2.99785 -0.85240 3.09213 1.02346 -1.10176 -2.95970 1.22676 -0.91614 -1.14038 3.06459 0.98840 -0.01542 3.12173 3.10738 -0.03865 0.01087 -3.12908 -3.11203 0.03120 2.07057 -2.14179 -0.05478 -1.08963 0.98120 3.06820 0.00891 -3.13567 -3.12856 0.01004 3.13791 -0.01903 -0.00802 3.11823 0.00033 -3.14101 3.14038 -0.00097 -3.14133 0.00588 0.00187 -3.13410 0.00227 3.14072 -3.13632 0.00213 -0.00447 3.14033 3.13411 -0.00428 -0.00690 3.13784 3.13444 -0.00400 -0.00056 3.13912 3.14128 -0.00222 0.00021 3.13694 -3.12636 0.01036 -0.00126 -3.13896 3.13462 -0.00308 -0.00362 -3.13986 3.13470 -0.00155 0.00124 3.14078 -3.13840 0.00114 0.00585 -3.14104 -3.13090 0.00540 -0.00033 -3.13989 3.13738 -0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000020 0.005911 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.244334e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 8 18 8 19 4 5 8 6 10 7 11 9 12 9 13 20 21 14 22 15 23 16 24 17 25 16 26 17 27 28 29 30 31 32 33 34 35 1.4388 1.4732 1.4873 1.4646 1.4333 1.4331 1.5233 1.4638 1.4478 1.4601 1.4451 1.4121 1.4416 1.413 1.4415 1.1129 1.0976 1.3916 1.0933 1.3914 1.0903 1.3885 1.0967 1.389 1.0966 1.4364 1.0958 1.4373 1.0958 1.0952 1.0957 1.1004 1.1104 1.1039 1.108 1.1011 1.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 8 4 4 5 3 3 6 3 3 7 4 4 9 5 5 9 1 1 1 2 2 3 6 6 7 4 4 14 5 5 15 6 6 16 7 7 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 30 30 31 2 2 2 33 33 34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 5 8 8 6 10 10 7 11 11 9 12 12 9 13 13 2 3 20 3 20 20 7 21 21 14 22 22 15 23 23 16 24 24 17 25 25 16 26 26 17 27 27 14 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 113.0784 112.7134 120.4633 120.044 119.4836 119.2027 124.0859 116.7109 119.5108 122.911 117.5781 119.6394 119.8934 120.4669 119.4858 119.7135 120.8008 106.7111 109.2944 109.8173 112.9728 106.1095 111.7646 121.693 119.0984 119.2083 121.8261 120.2107 117.9577 121.0846 118.5859 120.3287 121.2308 118.2127 120.5563 120.844 118.4376 120.7183 120.8773 119.7293 119.3928 121.0314 119.6936 119.2746 119.4587 120.7214 119.8191 119.7483 120.5097 119.7419 105.5486 110.6818 110.8392 109.6157 110.5293 109.5644 111.597 105.9809 111.4488 109.4419 108.8925 109.4207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 18 18 18 8 8 8 19 19 19 8 8 8 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 9 9 5 5 13 13 5 5 9 9 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 10 10 26 26 11 11 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 18 18 18 8 8 8 19 19 19 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 2 3 20 30 31 32 1 3 20 33 34 35 6 10 6 10 7 11 7 11 1 2 20 1 2 20 9 12 9 12 14 22 14 22 9 13 9 13 15 23 15 23 7 21 7 21 16 24 16 24 6 21 6 21 17 25 17 25 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 13 29 13 65.8039 -171.7261 -48.787 177.3151 58.7926 -62.989 -169.5001 70.3688 -52.4257 -65.3008 175.638 56.6832 -0.8287 178.9055 178.0725 -2.1933 0.5793 -179.3545 -178.3281 1.7382 118.6087 -122.7511 -3.1633 -62.4793 56.1608 175.7487 0.4824 -179.6813 -179.2711 0.5652 179.8086 -1.0586 -0.4511 178.6816 0.0248 -179.9662 179.9621 -0.029 -179.9808 0.3404 0.0842 -179.5946 0.1206 179.9542 -179.7147 0.1189 -0.2516 179.9282 179.5833 -0.2369 -0.3744 179.7921 179.6165 -0.217 -0.0446 179.8528 179.9645 -0.1382 0.0117 179.737 -179.1398 0.5855 -0.0674 -179.8473 179.6059 -0.1741 -0.2035 -179.9 179.6125 -0.0841 0.0641 179.9589 -179.8308 0.0639 0.3291 -179.9715 -179.3971 0.3022 -0.0085 -179.9041 179.7723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13235 0.85935 0.94317 0.91034 1.22348 1.06067 1.14915 0.38247 0.26737 0.33807 1.13233 0.85939 0.94087 0.89660 1.16088 1.32346 0.95401 0.38642 0.47438 0.13357 1.17426 0.81368 0.74919 0.39092 0.93226 0.89677 0.79543 -0.12169 -0.17000 0.24268 1.17430 0.81369 0.74903 0.50165 0.93152 0.92054 0.77515 -0.02414 -0.16769 0.21690 1.17430 0.81365 0.75113 0.49131 0.93161 0.92058 0.77393 -0.05500 -0.16866 0.21233 1.17430 0.81373 0.75296 0.43414 0.93035 0.92468 0.77450 -0.08439 -0.39866 0.20596 1.17430 0.81372 0.75316 0.43402 0.93586 0.92228 0.77027 -0.09361 -0.39882 0.20630 1.17449 0.81383 0.75000 0.64119 0.84358 0.94340 0.71701 0.17274 0.13320 0.01293 1.17431 0.81382 0.74799 0.61214 0.93350 0.94193 0.76194 0.35832 0.23650 0.25184 1.17433 0.81394 0.75164 0.52607 0.93037 0.93590 0.76782 0.04777 0.17665 0.24752 1.17436 0.81388 0.75716 0.54591 0.90763 0.97973 0.73698 0.01545 0.14611 0.21516 1.17435 0.81395 0.75357 0.54359 0.91896 0.95024 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-7.3967 -2.9436 -15.2401 6.7893 8.3899 10.9432 12.3339 4.4765 -2941.0913 -2307.9681 -537.3800 -66.5086 21.4358 -31.3250 56.2978 25.1548 -3.8254 -887.8820 -703.9069 -512.7194 13.6270 28.0869 14.4174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6s7;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s1;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347965 0.000000 2.416416 2.510218 0.000000 3.517859 3.634972 1.433265 0.000000 3.024354 3.069217 1.433073 2.488096 0.000000 4.742207 4.840289 2.498829 1.463787 2.874368 0.000000 4.388966 4.435004 2.499409 2.879196 1.460110 2.467191 0.000000 1.438799 1.487322 1.523323 2.561443 2.554032 3.899762 3.894025 0.000000 5.061048 5.131348 2.861545 2.486207 2.481792 1.412120 1.412958 4.384523 0.000000 3.982380 4.124981 2.544872 1.447822 3.841040 2.478723 4.324209 3.010111 3.777039 0.000000 3.019135 3.012378 2.528317 3.829847 1.445088 4.317863 2.484727 2.970378 3.779243 5.071589 0.000000 5.947798 6.054762 3.815495 2.514836 4.315992 1.441629 3.781891 5.076023 2.477256 2.833420 5.759342 0.000000 5.370283 5.390797 3.813540 4.320663 2.509262 3.784378 1.441514 5.063057 2.481999 5.765533 2.843776 4.958673 0.000000 5.331302 5.469908 3.810982 2.481442 4.968496 2.842387 5.144010 4.401493 4.254455 1.391564 6.297748 2.439801 6.548830 0.000000 4.302979 4.277562 3.793447 4.957525 2.469886 5.136672 2.841274 4.361625 4.254228 6.296071 1.391354 6.541537 2.444653 7.436513 0.000000 6.198179 6.321766 4.324700 2.892219 5.172116 2.466117 4.932810 5.284366 3.749818 2.459928 6.599846 1.388453 6.214446 1.436384 7.552267 0.000000 5.343359 5.335141 4.311036 5.166373 2.878387 4.928783 2.461816 5.253179 3.750756 6.599397 2.462390 6.209971 1.389030 7.553733 1.437264 7.393716 0.000000 1.473217 2.873399 3.756225 4.736272 4.448129 6.068661 5.845362 2.429461 6.499953 4.872612 4.256046 7.180639 6.792659 6.179484 5.469985 7.238031 6.644858 0.000000 3.670043 1.464593 3.086695 3.799699 3.746457 4.898552 4.859553 2.457510 5.316647 4.099010 3.969927 5.933048 5.865203 5.269546 5.126675 6.096108 5.981472 4.133263 0.000000 2.096250 2.090244 2.194570 2.662358 3.488886 4.120850 4.691863 1.112859 4.910051 2.526782 4.070010 5.058517 5.971219 3.857741 5.460080 4.968357 6.288943 2.606218 2.604606 0.000000 6.128156 6.193006 3.959164 3.479479 3.476053 2.169424 2.171373 5.482083 1.097623 4.646859 4.654176 2.691842 2.701285 4.879419 4.886311 4.076391 4.085435 7.576195 6.307474 5.987572 0.000000 3.593261 3.756618 2.811738 2.210111 4.233974 3.482336 5.005449 2.678233 4.683581 1.093333 5.257925 3.925830 6.431177 2.135040 6.583135 3.436530 7.097951 4.193091 3.788781 1.853369 5.626442 0.000000 2.420361 2.397119 2.756385 4.181380 2.187407 4.964919 3.471839 2.590145 4.661107 5.216188 1.090289 6.389775 3.934030 6.543285 2.157922 7.059764 3.452231 3.416813 3.602198 3.687093 5.612258 5.173000 0.000000 6.865229 6.962650 4.681597 3.497303 4.931640 2.185362 4.098358 6.038357 2.687805 3.930012 6.340884 1.096674 5.039537 3.442877 6.937527 2.163033 6.383784 8.156665 6.824071 6.106003 2.434719 5.022477 7.088930 0.000000 6.380439 6.406796 4.684001 4.942850 3.493738 4.108147 2.187728 6.030812 2.698791 6.350389 3.940353 5.046658 1.096637 6.948822 3.447754 6.393091 2.165232 7.823483 6.771758 6.873377 2.452270 7.129646 5.030616 4.886433 0.000000 5.923040 6.069164 4.698071 3.470120 5.947542 3.938161 6.216879 5.035681 5.350187 2.156311 7.220755 3.426565 7.631059 1.095820 8.415635 2.192957 8.604836 6.564992 5.800627 4.295524 5.955835 2.447621 7.362615 4.342985 8.044381 0.000000 4.757773 4.710897 4.680758 5.936047 3.460874 6.209552 3.937002 4.992598 5.349959 7.219828 2.155714 7.623827 3.429488 8.416153 1.095787 8.603702 2.192430 5.720608 5.634488 6.103821 5.962762 7.404278 2.484743 8.033158 4.345411 9.362791 0.000000 7.251805 7.375923 5.419915 3.987301 6.241618 3.463047 5.906075 6.350384 4.638608 3.444270 7.676192 2.163574 7.120554 2.197111 8.591107 1.095232 8.354107 8.245445 7.075978 5.968493 4.778725 4.324931 8.153518 2.505502 7.187762 2.518835 9.653620 0.000000 6.340101 6.322379 5.406645 6.237390 3.973879 5.904316 3.459054 6.317660 4.641399 7.676554 3.445925 7.118625 2.162212 8.593740 2.197418 8.355752 1.095658 7.591781 6.952773 7.367214 4.790698 8.192059 4.346106 7.181292 2.505459 9.655871 2.516654 9.278805 0.000000 2.061642 3.834273 4.471342 5.463445 4.979841 6.704363 6.315997 3.334429 7.036330 5.663393 4.642360 7.825346 7.140808 6.928973 5.705637 7.931477 6.891694 1.100404 5.171512 3.598742 8.074338 5.040966 3.814446 8.758037 8.161522 7.319313 5.844681 8.926585 7.766445 0.000000 2.135142 3.318371 4.053485 4.747166 5.019685 6.153113 6.360919 2.703363 6.807018 4.547605 5.084975 7.098647 7.452420 5.749777 6.374862 6.943057 7.464834 1.110392 4.313578 2.398382 7.884110 3.699320 4.335884 8.131696 8.438892 5.966122 6.720884 7.883296 8.459404 1.806725 0.000000 2.132162 2.563726 4.164089 5.260910 4.743360 6.600644 6.197068 2.735066 6.960172 5.447572 4.341219 7.766766 7.061455 6.788828 5.496626 7.856622 6.778734 1.103920 3.769158 2.976171 8.045258 4.744190 3.356008 8.739374 8.130321 7.174581 5.613163 8.880685 7.684634 1.811498 1.809020 0.000000 4.113444 2.137127 2.822812 3.345096 3.331624 4.193761 4.186502 2.783673 4.531159 3.844016 3.797408 5.201890 5.188231 4.899279 4.849808 5.503998 5.469174 4.872885 1.108004 3.037174 5.447772 3.832223 3.740962 6.005338 6.000434 5.557776 5.499635 6.470506 6.434519 5.869667 5.080573 4.652647 0.000000 4.396541 2.060462 4.062361 4.864307 4.499052 5.890254 5.597009 3.374057 6.178288 5.193648 4.442976 6.939468 6.430124 6.334873 5.438848 7.137208 6.369221 4.669856 1.101120 3.582290 7.128038 4.852115 3.977281 7.783753 7.346175 6.831966 5.775190 8.097248 7.249749 5.665437 4.935539 4.063674 1.803420 0.000000 3.959237 2.138042 3.485505 3.887778 4.451756 5.094598 5.534744 2.715348 5.774543 3.777090 4.858924 5.935961 6.678103 4.841829 6.098110 5.841705 6.919753 4.218764 1.111565 2.377126 6.767786 3.275294 4.465556 6.901327 7.545260 5.186340 6.646270 6.751867 7.928424 5.313473 4.107260 3.940747 1.805777 1.806096 0.000000 0.4483740 0.3677529 0.2332121 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9827 LenP2D= 32283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.97D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.505733848048 -806.597712806539 -0.091978958491 -806.738002643984 -0.140289837444 -806.748472652172 -0.010470008188 -806.756296179299 -0.007823527127 -806.758441957129 -0.002145777830 -806.758530154844 -0.000088197715 -806.758545672704 -0.000015517860 -806.758436382324 0.000109290380 -806.758436655063 -0.000000272739 -806.758436647767 0.000000007296 -806.758436890257 -0.000000242490 -806.758436896266 -0.000000006009 -806.758436896662 -0.000000000396 -806.758436896832 -0.000000000170 -806.758436896850 -0.000000000018 -806.758436896820 0.000000000030 -806.758436897 17 8.036246974202e+02 -4.665453140918e+03 1.662057043944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.67632033e-01 2.95022922e-01 -4.85529444e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006269574 -0.009371914 0.013292855 0.008325145 0.006836831 -0.001337895 -0.008699882 0.012698247 -0.001910778 -0.005502420 0.010855812 -0.000831929 0.014872692 0.005539240 -0.000782395 -0.013244790 -0.012482524 0.000675920 0.008338477 -0.013089772 0.000081523 0.010548238 -0.004717614 0.006606607 -0.003102389 -0.003506702 0.000114352 0.020995590 0.007420077 -0.000692823 -0.013483078 0.024268765 -0.000100138 0.017661645 -0.012302364 -0.000219455 -0.022129572 -0.002320729 0.000646042 -0.020011493 -0.006009263 0.000614922 0.013404072 -0.017485748 -0.000330342 -0.015514441 0.013572682 0.000172507 0.021107762 0.005358897 -0.000469680 0.008899201 -0.003203861 0.004955650 0.009590531 0.002722955 -0.003973707 0.000200639 -0.001661656 -0.000141413 -0.001239073 -0.004443149 -0.000002986 -0.005146191 0.000240240 0.000365869 0.000267255 -0.006374672 0.000256644 -0.001430515 -0.004577874 0.000099222 -0.001037201 -0.005423152 0.000117630 -0.002299905 0.004158127 0.000029797 0.004202889 0.002608062 -0.000076877 -0.004306314 -0.002661145 0.000130011 0.002509119 -0.004715250 0.000013806 0.002014193 0.007659703 0.002822608 -0.006699017 0.009094630 0.002087376 0.002413415 0.005445939 -0.003046690 -0.003405266 -0.006409141 -0.005099962 -0.002222573 -0.000812646 -0.008228515 -0.009607169 0.003088970 -0.005837755 0.024268765 0.008102872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.770678265605 -806.770705451322 -0.000027185717 -806.770704972859 0.000000478463 -806.770705672566 -0.000000699707 -806.770705680058 -0.000000007492 -806.770705686044 -0.000000005987 -806.770705687030 -0.000000000985 -806.770705687064 -0.000000000035 -806.770705687074 -0.000000000010 -806.770705687 9 8.026965019745e+02 -4.623827132970e+03 1.641802448124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770297 -18.762706 -9.998737 -9.935470 -9.933733 -9.923672 -9.918159 -9.916452 -9.916199 -9.914967 -9.910127 -9.909060 -9.908523 -9.908133 -9.906339 -9.903061 -9.901958 -9.899448 -9.892638 -0.964815 -0.907879 -0.801459 -0.770267 -0.729153 -0.718699 -0.679414 -0.668997 -0.662334 -0.630908 -0.613649 -0.585732 -0.569803 -0.556282 -0.530252 -0.518061 -0.484056 -0.476650 -0.453213 -0.444615 -0.438326 -0.420374 -0.413342 -0.411372 -0.395939 -0.388743 -0.383848 -0.373056 -0.370444 -0.367539 -0.360657 -0.354973 -0.353576 -0.342998 -0.332226 -0.320629 -0.304293 -0.293598 -0.291170 -0.279880 -0.270050 -0.268726 -0.262825 -0.229028 -0.220491 -0.217961 -0.206010 -0.175251 -0.091843 -0.042964 -0.030040 -0.009089 0.021047 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1.108291 1.118912 1.144113 1.161913 1.181068 1.191510 1.193268 1.218630 1.250446 1.264573 1.288258 1.313827 1.326763 1.369220 1.399939 1.412590 1.473152 1.505792 1.679742 1.841692 22.270865 22.453137 22.507678 22.518601 22.528349 22.566670 22.576094 22.608910 22.635762 22.657030 22.674980 22.701422 22.732019 22.765541 22.781876 22.795739 22.827485 41.518743 41.585460 29.117171 29.117515 15.959605 15.958811 15.958334 15.953687 15.952888 15.953402 15.952739 15.952773 15.955212 15.954239 15.954105 15.955563 15.952376 15.955312 15.954349 15.955296 15.953515 2.380423 2.639698 1.485782 1.492212 1.558199 1.585573 1.605020 1.659459 1.666940 1.647777 1.641529 1.582255 1.466449 1.538994 1.498993 1.472074 1.517891 1.190256 1.221719 1.583276 1.343999 1.335186 1.455121 1.303927 1.345508 1.165351 1.191050 1.237179 1.309676 1.290598 1.478981 1.113585 1.141007 1.337982 1.407197 0.958617 1.396218 1.597622 1.532230 1.911578 1.780365 1.207845 1.472476 1.304814 1.565023 1.770177 2.192500 1.301030 1.410729 1.459795 1.442669 1.501120 1.571025 1.807800 1.862332 1.500400 1.581863 1.463559 1.312590 1.229831 1.184090 1.345654 1.459096 1.243785 1.182141 1.452335 1.231267 1.340826 1.442585 1.263837 1.131150 1.394681 1.329286 1.495763 1.460042 1.383512 1.710690 1.513921 1.324456 1.258261 1.360511 1.131354 1.769621 1.452061 1.570480 1.261119 1.567296 1.464810 1.342439 1.720833 1.302707 1.682710 1.623997 1.521282 2.066030 1.863871 2.116299 1.480997 1.612893 1.529468 1.650538 2.159216 1.977800 1.741254 1.548543 1.756992 1.568923 1.493901 1.665906 2.037749 1.728370 2.106372 2.256391 1.879269 2.485996 1.886884 1.590147 1.694041 1.541572 2.039900 1.746811 2.268369 2.034921 2.190977 2.051761 1.773726 1.849140 1.898880 2.295310 2.466841 2.291749 2.168138 2.132448 2.726200 2.188509 2.507631 3.173830 3.241720 2.685199 2.590349 2.546042 2.379041 2.486278 2.114141 2.495949 2.589217 2.972018 2.658919 2.689042 2.889394 2.929403 2.823427 2.899171 2.909989 2.944075 2.887183 2.822756 2.780827 2.867004 2.663945 2.716756 2.644810 2.816254 2.586508 2.608926 2.651717 2.630500 2.751957 2.824053 2.699950 2.823112 2.983820 3.109749 2.911865 2.927880 3.108534 3.313362 2.901935 2.944129 2.914695 2.863578 2.924378 5.234884 5.245465 57.410864 57.406436 57.406433 57.391867 57.391920 57.397682 57.396888 57.402121 57.415582 57.408692 57.401607 57.402695 57.407927 57.392293 57.383195 57.396997 57.388178 105.845158 105.845389 8.026965019745D+02 PT2560.900S 2018-03-20T00:52:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266423 -0.261920 0.296491 0.109048 0.154818 0.472441 0.482518 -0.202382 -0.832289 -0.372011 -0.292375 -0.456737 -0.469664 -0.275017 -0.292218 -0.248582 -0.241706 -0.513881 -0.515992 0.191987 0.250100 0.215837 0.305590 0.248052 0.246483 0.230853 0.230139 0.232735 0.229986 0.232792 0.201406 0.242363 0.231974 0.230696 0.204887 0.00000 -9.92367 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6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85931 0.94632 0.92135 1.24662 1.03310 1.12994 0.39986 0.25532 0.34077 1.13242 0.85933 0.94523 0.91211 1.12794 1.33762 0.93813 0.37599 0.48716 0.15030 1.17431 0.81373 0.74727 0.42993 0.91715 0.88794 0.79293 -0.11176 -0.16792 0.24526 1.17435 0.81373 0.74771 0.52321 0.92111 0.90855 0.77092 -0.04425 -0.19245 0.22368 1.17435 0.81370 0.75084 0.51093 0.92572 0.90816 0.76712 -0.06685 -0.18211 0.21174 1.17434 0.81377 0.75201 0.44950 0.92703 0.91300 0.77164 -0.09327 -0.38105 0.20891 1.17434 0.81375 0.75244 0.45039 0.93011 0.91428 0.76730 -0.09346 -0.39066 0.20938 1.17453 0.81382 0.74558 0.66275 0.83722 0.93728 0.70987 0.17816 0.12595 0.00866 1.17434 0.81384 0.74777 0.62422 0.92778 0.93604 0.75715 0.34991 0.22932 0.25440 1.17436 0.81397 0.75062 0.54761 0.91898 0.93328 0.76489 0.05452 0.18161 0.25368 1.17438 0.81392 0.75685 0.56517 0.90418 0.97220 0.73524 0.02553 0.14927 0.22188 1.17438 0.81397 0.75269 0.56419 0.91395 0.94313 0.75508 0.08735 0.20030 0.25037 1.17437 0.81399 0.75132 0.56117 0.92501 0.92755 0.76360 0.12286 0.17238 0.25397 1.17441 0.81410 0.75350 0.53792 0.93328 0.91863 0.75218 0.07918 0.04923 0.24966 1.17440 0.81409 0.75291 0.54296 0.94308 0.91065 0.75274 0.15480 -0.03261 0.25936 1.17440 0.81414 0.75283 0.53872 0.94221 0.91006 0.75645 0.13530 -0.01989 0.24821 1.17441 0.81413 0.75402 0.53799 0.93399 0.92112 0.74956 0.05600 0.05580 0.24673 1.17437 0.81429 0.74897 0.66972 0.95114 0.70488 0.97339 0.19049 0.07099 0.21202 1.17436 0.81436 0.74699 0.67124 0.90614 0.96327 0.76383 0.17661 0.20289 0.09234 0.52086 0.29845 0.51561 0.23993 0.51998 0.25826 0.51193 0.18553 0.51646 0.23839 0.51661 0.24068 0.51623 0.25807 0.51617 0.25849 0.51598 0.25372 0.51630 0.25646 0.51399 0.25045 0.51283 0.29053 0.51057 0.24689 0.51153 0.25925 0.51336 0.25311 0.51231 0.29177 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.265007 -0.266235 0.271145 0.153441 0.186397 0.464131 0.472139 -0.193810 -0.814760 -0.393534 -0.318617 -0.455421 -0.466221 -0.262082 -0.272382 -0.252433 -0.243750 -0.510267 -0.512015 0.180681 0.244461 0.221759 0.302541 0.245151 0.242708 0.225701 0.225336 0.230299 0.227236 0.235555 0.196635 0.242547 0.229218 0.233535 0.195918 0.00000 -5.71472831e-01 3.84635313e-01 -4.65261249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4525 0.9776 -1.1826 2.1129 -101.4734 -91.9694 -115.0510 -1.5578 0.4614 -0.3797 1.3579 10.8619 -12.2198 -1.5578 0.4614 -0.3797 -20.5739 -6.9694 -12.0236 -3.0222 -16.1985 7.7224 4.5923 15.8279 11.8382 5.2226 -2974.6888 -2395.5763 -535.9794 -57.1626 7.8042 -6.1099 76.6445 1.8836 5.9049 -911.7506 -721.7088 -533.8072 22.5708 27.7586 21.4403 0 -806.7707057 4.424E-9 2.72E-5 1.0095382,8.0755621,-9.0851003,-1.1581674,0.3430047,-0.2823236 C01[X(C17H16O2)] -0.5714728 0.3846353 -0.4652612 @ 0.000039472 -0.000045331 -0.000013455 -0.000045512 0.000077329 0.000014460 -0.000082681 0.000014542 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-0.000019446 -0.000010927 0.000012597 -0.000028995 0.000024257 -0.000015964 -0.000017745 0.000007424 0.000004415 -0.000020492 0.000001717 0.000013124 -0.000002917 0.000016660 0.000015330 -0.000024888 0.000005227 0.000001531 236.1806999999999 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6s7;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s1;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000275800 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6s7;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s1;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18731.inp" -scrdir="/scratch/" chk=000275800-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000053 0.078470 0.020471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.582036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.5574533060 222 520 222 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6s7;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s1;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347965 0.000000 2.416415 2.510218 0.000000 3.517858 3.634971 1.433264 0.000000 3.024354 3.069217 1.433073 2.488096 0.000000 4.742207 4.840289 2.498828 1.463787 2.874368 0.000000 4.388966 4.435005 2.499409 2.879197 1.460110 2.467190 0.000000 1.438798 1.487322 1.523323 2.561442 2.554032 3.899761 3.894025 0.000000 5.061048 5.131348 2.861545 2.486207 2.481792 1.412119 1.412958 4.384522 0.000000 3.982379 4.124980 2.544871 1.447822 3.841039 2.478723 4.324208 3.010112 3.777038 0.000000 3.019135 3.012378 2.528318 3.829848 1.445089 4.317863 2.484728 2.970378 3.779243 5.071589 0.000000 5.947798 6.054763 3.815495 2.514838 4.315993 1.441630 3.781891 5.076024 2.477256 2.833420 5.759343 0.000000 5.370283 5.390798 3.813541 4.320664 2.509262 3.784379 1.441515 5.063058 2.481999 5.765533 2.843776 4.958674 0.000000 5.331302 5.469909 3.810981 2.481443 4.968496 2.842387 5.144010 4.401493 4.254455 1.391565 6.297748 2.439802 6.548831 0.000000 4.302979 4.277562 3.793447 4.957525 2.469886 5.136672 2.841274 4.361624 4.254228 6.296070 1.391353 6.541538 2.444653 7.436513 0.000000 6.198179 6.321767 4.324700 2.892220 5.172117 2.466118 4.932810 5.284367 3.749818 2.459929 6.599847 1.388453 6.214447 1.436385 7.552268 0.000000 5.343359 5.335142 4.311036 5.166373 2.878387 4.928782 2.461816 5.253178 3.750756 6.599397 2.462390 6.209971 1.389029 7.553734 1.437265 7.393716 0.000000 1.473218 2.873399 3.756225 4.736272 4.448129 6.068661 5.845363 2.429461 6.499953 4.872612 4.256047 7.180640 6.792660 6.179484 5.469985 7.238032 6.644858 0.000000 3.670044 1.464593 3.086696 3.799698 3.746457 4.898551 4.859553 2.457510 5.316647 4.099009 3.969927 5.933049 5.865203 5.269546 5.126674 6.096109 5.981472 4.133263 0.000000 2.096250 2.090244 2.194570 2.662357 3.488886 4.120850 4.691864 1.112860 4.910051 2.526782 4.070011 5.058518 5.971220 3.857741 5.460080 4.968357 6.288944 2.606218 2.604607 0.000000 6.128155 6.193005 3.959164 3.479479 3.476053 2.169424 2.171372 5.482083 1.097623 4.646859 4.654176 2.691842 2.701285 4.879419 4.886310 4.076391 4.085434 7.576195 6.307473 5.987572 0.000000 3.593261 3.756619 2.811738 2.210111 4.233974 3.482336 5.005449 2.678234 4.683581 1.093333 5.257926 3.925830 6.431178 2.135040 6.583135 3.436531 7.097951 4.193091 3.788782 1.853369 5.626442 0.000000 2.420360 2.397119 2.756386 4.181379 2.187407 4.964919 3.471840 2.590144 4.661107 5.216188 1.090290 6.389776 3.934030 6.543285 2.157921 7.059765 3.452232 3.416813 3.602198 3.687094 5.612258 5.173000 0.000000 6.865229 6.962649 4.681596 3.497303 4.931639 2.185362 4.098357 6.038357 2.687804 3.930012 6.340884 1.096674 5.039537 3.442877 6.937526 2.163033 6.383783 8.156665 6.824070 6.106003 2.434718 5.022476 7.088930 0.000000 6.380439 6.406796 4.684001 4.942850 3.493737 4.108147 2.187727 6.030811 2.698792 6.350389 3.940352 5.046659 1.096636 6.948822 3.447753 6.393092 2.165231 7.823483 6.771757 6.873377 2.452270 7.129646 5.030616 4.886433 0.000000 5.923039 6.069163 4.698070 3.470120 5.947541 3.938161 6.216879 5.035681 5.350186 2.156311 7.220755 3.426565 7.631059 1.095818 8.415634 2.192956 8.604835 6.564992 5.800627 4.295524 5.955834 2.447620 7.362614 4.342984 8.044381 0.000000 4.757772 4.710897 4.680758 5.936047 3.460874 6.209551 3.937002 4.992598 5.349959 7.219827 2.155713 7.623827 3.429488 8.416153 1.095787 8.603702 2.192431 5.720608 5.634488 6.103821 5.962762 7.404278 2.484744 8.033157 4.345411 9.362790 0.000000 7.251804 7.375923 5.419914 3.987301 6.241618 3.463047 5.906074 6.350384 4.638607 3.444270 7.676192 2.163573 7.120555 2.197111 8.591106 1.095231 8.354106 8.245445 7.075978 5.968493 4.778724 4.324931 8.153518 2.505502 7.187762 2.518835 9.653620 0.000000 6.340100 6.322379 5.406645 6.237390 3.973879 5.904315 3.459054 6.317659 4.641399 7.676553 3.445925 7.118625 2.162211 8.593740 2.197418 8.355752 1.095658 7.591781 6.952772 7.367214 4.790698 8.192059 4.346106 7.181292 2.505459 9.655870 2.516654 9.278804 0.000000 2.061642 3.834273 4.471343 5.463445 4.979841 6.704362 6.315998 3.334428 7.036330 5.663393 4.642361 7.825346 7.140809 6.928973 5.705637 7.931478 6.891694 1.100404 5.171512 3.598742 8.074338 5.040966 3.814447 8.758036 8.161522 7.319312 5.844681 8.926585 7.766445 0.000000 2.135142 3.318371 4.053484 4.747166 5.019685 6.153112 6.360918 2.703362 6.807017 4.547605 5.084975 7.098647 7.452420 5.749776 6.374861 6.943057 7.464833 1.110392 4.313578 2.398381 7.884110 3.699319 4.335883 8.131695 8.438891 5.966122 6.720884 7.883295 8.459403 1.806724 0.000000 2.132163 2.563725 4.164089 5.260910 4.743359 6.600643 6.197069 2.735065 6.960172 5.447572 4.341219 7.766767 7.061456 6.788828 5.496625 7.856623 6.778734 1.103919 3.769158 2.976171 8.045258 4.744190 3.356007 8.739373 8.130321 7.174581 5.613163 8.880685 7.684634 1.811499 1.809021 0.000000 4.113445 2.137128 2.822812 3.345095 3.331625 4.193761 4.186503 2.783673 4.531159 3.844016 3.797408 5.201891 5.188232 4.899279 4.849808 5.503998 5.469174 4.872885 1.108004 3.037174 5.447771 3.832223 3.740962 6.005338 6.000434 5.557775 5.499636 6.470506 6.434519 5.869668 5.080573 4.652647 0.000000 4.396541 2.060462 4.062362 4.864307 4.499052 5.890254 5.597009 3.374058 6.178288 5.193648 4.442976 6.939469 6.430124 6.334873 5.438847 7.137209 6.369221 4.669856 1.101120 3.582291 7.128038 4.852116 3.977281 7.783753 7.346175 6.831966 5.775190 8.097249 7.249749 5.665437 4.935539 4.063673 1.803420 0.000000 3.959238 2.138043 3.485506 3.887778 4.451757 5.094598 5.534745 2.715349 5.774543 3.777089 4.858925 5.935962 6.678104 4.841829 6.098110 5.841706 6.919754 4.218764 1.111566 2.377127 6.767786 3.275295 4.465557 6.901327 7.545260 5.186339 6.646271 6.751867 7.928424 5.313474 4.107260 3.940747 1.805777 1.806097 0.000000 C17H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6s7;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s1;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4483740 0.3677529 0.2332121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9827 LenP2D= 32283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.97D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.536100486226 -806.621075776952 -0.084975290726 -806.744457643030 -0.123381866078 -806.756045453074 -0.011587810045 -806.766300501096 -0.010255048021 -806.770273140042 -0.003972638946 -806.770461718677 -0.000188578635 -806.770481149907 -0.000019431230 -806.770483525046 -0.000002375140 -806.770630994600 -0.000147469554 -806.770631073420 -0.000000078820 -806.770631274728 -0.000000201308 -806.770631435610 -0.000000160882 -806.770631443747 -0.000000008136 -806.770631444553 -0.000000000807 -806.770631444781 -0.000000000227 -806.770631444775 0.000000000005 -806.770631444791 -0.000000000015 -806.770631445 18 8.026971884409e+02 -4.623828676938e+03 1.641803403746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922883. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 9.60D+02 1.97D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.89D+02 2.17D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.19D+00 1.04D-01. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.30D-04 1.66D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 6.22D-08 1.98D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.37D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.20D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.70D-15 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.946 31.759 226.436 0.006 2.805 102.056 636.606 77.213 488.159 0.592 7.477 156.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3004.900S 2018-03-20T01:05:28.000+01:00 -18.77028 -18.76271 -9.99873 -9.93547 -9.93373 -9.92365 -9.91814 -9.91644 -9.91619 -9.91495 -9.91011 -9.90904 -9.90851 -9.90812 -9.90632 -9.90304 -9.90194 -9.89943 -9.89262 -0.96481 -0.90788 -0.80145 -0.77026 -0.72915 -0.71869 -0.67941 -0.66899 -0.66233 -0.63090 -0.61365 -0.58572 -0.56980 -0.55628 -0.53024 -0.51806 -0.48405 -0.47664 -0.45321 -0.44461 -0.43832 -0.42037 -0.41333 -0.41136 -0.39593 -0.38874 -0.38384 -0.37305 -0.37044 -0.36753 -0.36065 -0.35496 -0.35356 -0.34299 -0.33222 -0.32060 -0.30429 -0.29359 -0.29116 -0.27988 -0.27004 -0.26871 -0.26282 -0.22902 -0.22049 -0.21796 -0.20601 -0.17525 -0.09183 -0.04295 -0.03003 -0.00906 0.02106 0.04989 0.07445 0.08352 0.09575 0.10119 0.10206 0.11247 0.11271 0.12478 0.12617 0.13556 0.13644 0.13782 0.14414 0.14753 0.16587 0.16730 0.16956 0.17873 0.19027 0.19396 0.19902 0.21003 0.21172 0.21457 0.22141 0.22629 0.23313 0.24111 0.24622 0.25578 0.25978 0.26219 0.26520 0.27773 0.28213 0.28454 0.29734 0.30343 0.31405 0.31616 0.32292 0.32935 0.33393 0.34719 0.35061 0.35207 0.36090 0.36515 0.37057 0.37268 0.37959 0.38089 0.38798 0.38952 0.39645 0.40267 0.40492 0.41418 0.42641 0.43320 0.44396 0.44892 0.45073 0.46049 0.47734 0.48747 0.49367 0.50147 0.50875 0.51377 0.53987 0.54971 0.55794 0.56266 0.57431 0.59056 0.60624 0.62222 0.62452 0.64190 0.65029 0.65975 0.69121 0.70211 0.72024 0.74799 0.77432 0.79519 0.82866 0.84824 0.85385 0.86290 0.87334 0.89701 0.90242 0.91982 0.92695 0.93900 0.97561 0.98151 0.99309 1.00325 1.00707 1.01803 1.02980 1.04220 1.04847 1.06145 1.06602 1.08225 1.10830 1.11892 1.14415 1.16194 1.18109 1.19152 1.19335 1.21868 1.25047 1.26462 1.28829 1.31382 1.32684 1.36923 1.39994 1.41257 1.47316 1.50577 1.67975 1.84168 22.27088 22.45316 22.50769 22.51861 22.52836 22.56668 22.57611 22.60892 22.63578 22.65705 22.67500 22.70144 22.73204 22.76556 22.78189 22.79576 22.82750 41.51875 41.58547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264947 -0.266153 0.271325 0.153327 0.186397 0.464189 0.472106 -0.194173 -0.814619 -0.393568 -0.318519 -0.455406 -0.466147 -0.262082 -0.272427 -0.252491 -0.243749 -0.510180 -0.511996 0.180725 0.244438 0.221737 0.302482 0.245128 0.242686 0.225689 0.225344 0.230313 0.227221 0.235533 0.196638 0.242530 0.229193 0.233539 0.195918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.264947 -0.266153 0.271325 0.153327 0.186397 0.464189 0.472106 -0.013448 -0.570182 -0.171831 -0.016037 -0.210277 -0.223462 -0.036393 -0.047083 -0.022178 -0.016527 0.164522 0.146653 0.00000 -4.96506852e-01 -4.84662423e-01 4.57691332e-01 2.90946284e+02 3.17591435e+01 2.26436277e+02 5.94544361e-03 2.80531503e+00 1.02055635e+02 -6.4820 0.0006 0.0008 0.0009 2.8577 8.5688 34.2367 52.6463 74.4375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2148 52.6246 74.4249 91.8739 101.2403 112.3239 145.0971 170.2133 189.9837 214.7701 232.5764 238.9345 263.7577 305.1549 327.6190 362.0765 392.7553 404.1654 429.8604 470.8273 502.0715 503.2762 545.9791 563.9575 600.4035 635.7873 637.5635 650.5389 715.7118 742.5796 754.5277 767.3467 811.5603 817.1169 850.3207 866.4603 871.6616 879.9404 905.6980 935.7160 950.8602 961.1103 971.6151 988.6271 991.7541 1002.0857 1023.4391 1026.3727 1029.9778 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